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KCoCl3

Alexandria ALEX

Alex-ID: agm005507940 · Space group: R-3c (#167)

Basic Information

Formula
KCoCl3
Alex-ID
agm005507940
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
233.08
ų
Cell a
6.8544
Å
Cell b
6.8544
Å
Cell c
6.8544
Å
α angle
61.05
°
β angle
61.05
°
γ angle
61.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoCl3
K
2.00 · 20.0%
Co
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-1.3998
eV/atom
Corrected total energy
-37.9730
eV
Raw total energy
-37.9730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2895
Total magnetisation
5.8814
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

CoCl2 K2CoCl4

Computed at

2023-03-19 17:38:46.606589

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507940).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005507940
data_agm005507940
_cell_length_a     6.85443
_cell_length_b     6.85443
_cell_length_c     6.85443
_cell_angle_alpha  61.04520
_cell_angle_beta   61.04520
_cell_angle_gamma  61.04520
_cell_volume       233.07859
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.74405 0.74405 0.74405 1.00000
  K2 K 0.24405 0.24405 0.24405 1.00000
  Co1 Co 0.99430 0.99430 0.99430 1.00000
  Co2 Co 0.49430 0.49430 0.49430 1.00000
  Cl1 Cl 0.29725 0.19162 0.74428 1.00000
  Cl2 Cl 0.74428 0.29725 0.19162 1.00000
  Cl3 Cl 0.19162 0.74428 0.29725 1.00000
  Cl4 Cl 0.24428 0.69162 0.79725 1.00000
  Cl5 Cl 0.69162 0.79725 0.24428 1.00000
  Cl6 Cl 0.79725 0.24428 0.69162 1.00000
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